Detailed information for compound 1721385

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 320.345 | Formula: C18H16N4O2
  • H donors: 2 H acceptors: 3 LogP: 1.87 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cn1)c1cc(cnc1N)c1ccc(cc1)C(=O)N
  • InChi: 1S/C18H16N4O2/c1-24-16-7-6-13(9-21-16)15-8-14(10-22-17(15)19)11-2-4-12(5-3-11)18(20)23/h2-10H,1H3,(H2,19,22)(H2,20,23)
  • InChiKey: VNASXZBCMQENRS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.00256991 1 1
Loa Loa (eye worm) hypothetical protein 0.00256991 1 1
Brugia malayi Peroxidasin 0.00256991 1 1
Brugia malayi Animal haem peroxidase family protein 0.00256991 1 1
Brugia malayi vesicle-fusing ATPase 0.00121394 0.246753 0.220542
Loa Loa (eye worm) animal heme peroxidase 0.00256991 1 1
Brugia malayi hypothetical protein 0.00256991 1 1
Mycobacterium ulcerans ATPase 0.00125359 0.268778 0.5
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.00208016 0.727943 0.718476
Onchocerca volvulus Peroxidasin homolog 0.00256991 1 1
Toxoplasma gondii cell division protein CDC48CY 0.00208016 0.727943 1
Echinococcus multilocularis peroxidasin 0.00256991 1 1
Loa Loa (eye worm) animal heme peroxidase 0.00256991 1 1
Entamoeba histolytica cdc48-like protein, putative 0.00198366 0.674341 0.5
Loa Loa (eye worm) VCP protein 0.000866235 0.0536024 0.0206702
Onchocerca volvulus Chorion peroxidase homolog 0.00256991 1 1
Trichomonas vaginalis spermatogenesis associated factor, putative 0.00208016 0.727943 0.5
Loa Loa (eye worm) hypothetical protein 0.00256991 1 1
Onchocerca volvulus Dual oxidase homolog 0.00256991 1 1
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.000866221 0.0535945 0.0206621
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.00198366 0.674341 0.5
Loa Loa (eye worm) hypothetical protein 0.00256991 1 1
Echinococcus granulosus peroxidasin 0.00256991 1 1
Onchocerca volvulus Peroxidasin homolog 0.00256991 1 1
Toxoplasma gondii cell division protein CDC48AP 0.00125359 0.268778 0.33868
Loa Loa (eye worm) hypothetical protein 0.00256991 1 1
Echinococcus granulosus transitional endoplasmic reticulum atpase 0.00208016 0.727943 0.718476
Giardia lamblia AAA family ATPase 0.00125359 0.268778 1
Loa Loa (eye worm) hypothetical protein 0.00121394 0.246753 0.220542
Schistosoma mansoni cell division control protein 48 aaa family protein 0.000866235 0.0536024 0.0206702
Brugia malayi transitional endoplasmic reticulum ATPase TER94, putative 0.000866235 0.0536024 0.0206702
Loa Loa (eye worm) hypothetical protein 0.00256991 1 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.00198366 0.674341 0.663009
Loa Loa (eye worm) hypothetical protein 0.00256991 1 1
Loa Loa (eye worm) hypothetical protein 0.00256991 1 1
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.00198366 0.674341 1
Onchocerca volvulus 0.00256991 1 1
Trypanosoma cruzi Valosin-containing protein, putative 0.00198366 0.674341 0.5
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.00198366 0.674341 0.5
Brugia malayi Animal haem peroxidase family protein 0.00256991 1 1
Trypanosoma brucei Valosin-containing protein 0.00198366 0.674341 0.5
Schistosoma mansoni peroxidasin 0.00256991 1 1
Onchocerca volvulus Peroxidase homolog 0.00256991 1 1
Onchocerca volvulus 0.00256991 1 1
Brugia malayi Animal haem peroxidase family protein 0.00256991 1 1
Loa Loa (eye worm) hypothetical protein 0.00256991 1 1
Schistosoma mansoni peroxidasin 0.00256991 1 1
Brugia malayi valosin containing protein 0.00121392 0.246745 0.220533
Brugia malayi Blistered cuticle protein 3 0.00256991 1 1
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.00208016 0.727943 0.718476
Loa Loa (eye worm) blistered cuticle protein 3 0.00256991 1 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.00208016 0.727943 0.718476
Brugia malayi Animal haem peroxidase family protein 0.00256991 1 1
Loa Loa (eye worm) hypothetical protein 0.00256991 1 1
Loa Loa (eye worm) animal heme peroxidase 0.00256991 1 1
Brugia malayi Animal haem peroxidase family protein 0.00256991 1 1
Toxoplasma gondii transitional endoplasmic reticulum ATPase, putative 0.00125357 0.26877 0.338668
Loa Loa (eye worm) hypothetical protein 0.00256991 1 1
Loa Loa (eye worm) vesicle-fusing ATPase 0.00121394 0.246753 0.220542
Loa Loa (eye worm) animal heme peroxidase 0.00256991 1 1
Mycobacterium tuberculosis Putative conserved ATPase 0.00125359 0.268778 0.5
Loa Loa (eye worm) hypothetical protein 0.00256991 1 1
Onchocerca volvulus 0.00256991 1 1
Onchocerca volvulus Peroxidase homolog 0.00256991 1 1
Loa Loa (eye worm) hypothetical protein 0.00256991 1 1
Loa Loa (eye worm) hypothetical protein 0.00256991 1 1
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.00198366 0.674341 0.5

Activities

Activity type Activity value Assay description Source Reference
Cp (ADMET) = 10.6 uM Plasma concentration in Swiss mouse at 30 mg/kg, po after 0.5 hrs ChEMBL. 23189922
IC50 (functional) = 119 nM Antimalarial activity against multidrug-sensitive Plasmodium falciparum NF54 ChEMBL. 23189922
MSD (functional) = 12 day Antimalarial activity against GFP-transfected Plasmodium berghei ANKA infected in mouse assessed as mean survival days of host at 50 mg/kg, po administered for 4 times ChEMBL. 23189922

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 23189922

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.